4-(1-methyl-1H-pyrazol-4-yl)-1,2,3,4-tetrahydroquinoline

• ChemBase ID: 275023
• Molecular Formular: C13H15N3
• Molecular Mass: 213.2783
• Monoisotopic Mass: 213.1265975
• SMILES: c1(cn(nc1)C)C1c2c(NCC1)cccc2
• Canonical SMILES: Cn1ncc(c1)C1CCNc2c1cccc2
• InChI: InChI=1S/C13H15N3/c1-16-9-10(8-15-16)11-6-7-14-13-5-3-2-4-12(11)13/h2-5,8-9,11,14H,6-7H2,1H3
• InChIKey: RVOVQFCLTLINBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-methyl-1H-pyrazol-4-yl)-1,2,3,4-tetrahydroquinoline
• IUPAC Traditional name: 4-(1-methylpyrazol-4-yl)-1,2,3,4-tetrahydroquinoline
• Synonyms: 4-(1-methyl-1H-pyrazol-4-yl)-1,2,3,4-tetrahydroquinoline

Database IDs

• MDL Number: MFCD18839065
• PubChem SID: 164330933
• PubChem CID: 54593480

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7384189
• LogD (pH = 7.4): 1.7786268
• Log P: 1.7791642
• Molar Refractivity: 77.7094 cm^3
• Polarizability: 24.35082 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.628

Product Information

• Purity: 95%